(2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C54H83N3O36S — CID 135012042

IUPAC(2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)C(CO[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C54H83N3O36S/c1-17(63)55-29-21(66)9-53(51(79)80,90-42(29)32(70)23(68)11-58)92-44-35(73)26(14-61)84-47(39(44)77)88-41-28(87-50(31(37(41)75)57-19(3)65)94-20-7-5-4-6-8-20)16-83-49-46(38(76)34(72)25(13-60)86-49)89-48-40(78)45(36(74)27(15-62)85-48)93-54(52(81)82)10-22(67)30(56-18(2)64)43(91-54)33(71)24(69)12-59/h4-8,21-50,58-62,66-78H,9-16H2,1-3H3,(H,55,63)(H,56,64)(H,57,65)(H,79,80)(H,81,82)/t21?,22-,23-,24-,25?,26+,27?,28?,29-,30-,31?,32-,33-,34+,35+,36+,37?,38?,39?,40?,41-,42-,43?,44?,45?,46?,47+,48+,49-,50+,53+,54+/m1/s1
InChIKeyLMXXKEMODXXFJX-GGDHAXODSA-N
MW1382.31 g/mol
LogP-12.46
Rot. Bonds27

About (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 135012042) has the molecular formula C54H83N3O36S and a molecular weight of 1382.31 g/mol. Its IUPAC name is (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID135012042
Molecular FormulaC54H83N3O36S
Molecular Weight1382.31 g/mol
Exact Mass1381.45
IUPAC Name(2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)C(CO[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C54H83N3O36S/c1-17(63)55-29-21(66)9-53(51(79)80,90-42(29)32(70)23(68)11-58)92-44-35(73)26(14-61)84-47(39(44)77)88-41-28(87-50(31(37(41)75)57-19(3)65)94-20-7-5-4-6-8-20)16-83-49-46(38(76)34(72)25(13-60)86-49)89-48-40(78)45(36(74)27(15-62)85-48)93-54(52(81)82)10-22(67)30(56-18(2)64)43(91-54)33(71)24(69)12-59/h4-8,21-50,58-62,66-78H,9-16H2,1-3H3,(H,55,63)(H,56,64)(H,57,65)(H,79,80)(H,81,82)/t21?,22-,23-,24-,25?,26+,27?,28?,29-,30-,31?,32-,33-,34+,35+,36+,37?,38?,39?,40?,41-,42-,43?,44?,45?,46?,47+,48+,49-,50+,53+,54+/m1/s1
InChIKeyLMXXKEMODXXFJX-GGDHAXODSA-N
XLogP-12.46
TPSA627.57 Ų
H-Bond Donors23
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001382.31
LogP ≤ 5-12.46
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1035

Analyze (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 135012042) is (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C(O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)C2O)C(CO[C@@H]2OC(CO)[C@H](O)C(O)C2O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)C2O)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is LMXXKEMODXXFJX-GGDHAXODSA-N. The full InChI is InChI=1S/C54H83N3O36S/c1-17(63)55-29-21(66)9-53(51(79)80,90-42(29)32(70)23(68)11-58)92-44-35(73)26(14-61)84-47(39(44)77)88-41-28(87-50(31(37(41)75)57-19(3)65)94-20-7-5-4-6-8-20)16-83-49-46(38(76)34(72)25(13-60)86-49)89-48-40(78)45(36(74)27(15-62)85-48)93-54(52(81)82)10-22(67)30(56-18(2)64)43(91-54)33(71)24(69)12-59/h4-8,21-50,58-62,66-78H,9-16H2,1-3H3,(H,55,63)(H,56,64)(H,57,65)(H,79,80)(H,81,82)/t21?,22-,23-,24-,25?,26+,27?,28?,29-,30-,31?,32-,33-,34+,35+,36+,37?,38?,39?,40?,41-,42-,43?,44?,45?,46?,47+,48+,49-,50+,53+,54+/m1/s1.
What are the key properties of (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1382.31 g/mol, XLogP of -12.46, 27 rotatable bonds, 23 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5-acetamido-2-[(2S,5S,6S)-2-[(3S,6S)-5-acetamido-2-[[(2R,5R)-3-[(2S,5S)-4-[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxy-6-phenylsulfanyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 135012042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).